1-cyclohexyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 731251
• Molecular Formular: C18H21F3N4O
• Molecular Mass: 366.3807496
• Monoisotopic Mass: 366.16674597
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)14-6-4-5-13(11-14)9-10-22-17(26)16-12-25(24-23-16)15-7-2-1-3-8-15/h4-6,11-12,15H,1-3,7-10H2,(H,22,26)
• InChIKey: WJQMBRHYXJSCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-cyclohexyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1706495
• LogD (pH = 7.4): 4.170632
• Log P: 4.17065
• Molar Refractivity: 103.277 cm^3
• Polarizability: 33.74009 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -6.83
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5